Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration

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	Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration
	Zhou Yongquan1 ; Fang Chunhui1 ; Fang Yan1 ; Zhu Fayan1 ; Ge Haiwen1 ; Liu Hongyan1,2
	2017-12-01
发表期刊	RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
卷号	91 期号:13 页码:2539-2547
关键词	Sodium Ion Dft Cpmd Micro Hydration Rdf
摘要	Micro hydration structures of the sodium ion, [Na(H2O) (n) ]+, n = 1-12, were probed by density functional theory (DFT) at B3LYP/aug-cc-pVDZ level in both gaseous and aqueous phase. The predicted equilibrium sodium-oxygen distance of 0.240 nm at the present level of theory. The four-, five- and six-coordinated cluster can transform from each other at the ambient condition. The analysis of the successive water binding energy and natural charge population (NBO) on Na+ clearly shows that the influence of Na+ on the surrounding water molecules goes beyond the first hydration shell with the hydration number of 6. The Car-Parrinello molecular dynamic simulation shows that only the first hydration sphere can be found, and the hydration number of Na+ is 5.2 and the hydration distance (r (Na-O)) is 0.235 nm. All our simulations mentioned in the present paper show an excellent agreement with the diffraction result from X-ray scattering study.
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/6427
专题	青海盐湖研究所知识仓储盐湖资源与化学实验室
作者单位	1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhou Yongquan,Fang Chunhui,Fang Yan,et al. Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,2017,91(13):2539-2547.
APA	Zhou Yongquan,Fang Chunhui,Fang Yan,Zhu Fayan,Ge Haiwen,&Liu Hongyan.(2017).Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration.RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,91(13),2539-2547.
MLA	Zhou Yongquan,et al."Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration".RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 91.13(2017):2539-2547.